(5S)-3-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 798474
• Molecular Formular: C10H10FNO3
• Molecular Mass: 211.1897032
• Monoisotopic Mass: 211.06447141
• SMILES: O1C(=O)N(C[C@H]1CO)c1cc(ccc1)F
• Canonical SMILES: OC[C@H]1OC(=O)N(C1)c1cccc(c1)F
• InChI: InChI=1S/C10H10FNO3/c11-7-2-1-3-8(4-7)12-5-9(6-13)15-10(12)14/h1-4,9,13H,5-6H2/t9-/m0/s1
• InChIKey: XYUGDJIYKLSISX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (5S)-3-(3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
• Synonyms: (s)-3-(3-fluorophenyl)-5-(hydroxymethyl)oxazolidin-2-one

Database IDs

• CAS Number: 919081-42-8

CALCULATED PROPERTIES

• Acid pKa: 14.608045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0351554
• LogD (pH = 7.4): 1.0351554
• Log P: 1.0351554
• Molar Refractivity: 49.8704 cm^3
• Polarizability: 19.261526 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%